#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:34:34 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292975 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/83/7248384.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7248384
loop_
_publ_author_name
'Mendoza-Báez, Raúl'
'Molina-Renteria, Alan'
'Olguín, Juan'
_publ_section_title
;
 Nitro group and K+-based secondary building units for the self-assembly
 of 3D coordination polymers built on dinuclear dianionic helicate
 connectors
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              2346
_journal_page_last               2352
_journal_paper_doi               10.1039/D4CE00255E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C83 H62 K2 Mn2 N12 O20'
_chemical_formula_sum            'C83 H62 K2 Mn2 N12 O20'
_chemical_formula_weight         1735.52
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2024-01-18 deposited with the CCDC.	2024-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.611(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.080(3)
_cell_length_b                   14.472(3)
_cell_length_c                   37.326(8)
_cell_measurement_reflns_used    9346
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.42
_cell_measurement_theta_min      2.32
_cell_volume                     8538(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1708
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            126744
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.195
_diffrn_reflns_theta_min         2.221
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'Incoatec I\mS HB'
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 2012)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.4820
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         9469
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1797
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1309P)²+0.0737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2480
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4218
_reflns_number_total             9469
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00255e2.cif
_cod_data_source_block           AMR24TAKMeOH
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248384--7248385.cif.
;
_cod_original_cell_volume        8537(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7248384
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.853
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.08599(7) 0.48724(9) 0.04520(3) 0.0778(4) Uani 1 1 d . . . . .
Mn1 Mn 0.76064(4) 0.50777(5) 0.37344(2) 0.0567(3) Uani 1 1 d . . . . .
O1 O 0.8032(2) 0.6179(2) 0.40979(9) 0.0743(9) Uani 1 1 d . . . . .
O2 O 0.7034(3) 0.9517(4) 0.49663(14) 0.140(2) Uani 1 1 d . . . . .
O3 O 0.5803(3) 0.8994(3) 0.47470(14) 0.1193(16) Uani 1 1 d . . . . .
O4 O 0.2317(2) 0.4232(2) 0.08014(8) 0.0796(10) Uani 1 1 d . . . . .
O5 O 0.4735(4) 0.0985(4) 0.06896(15) 0.148(2) Uani 1 1 d . . . . .
O6 O 0.4417(3) 0.1353(3) 0.01358(13) 0.1183(16) Uani 1 1 d . . . . .
O7 O 0.8884(2) 0.4694(2) 0.37491(8) 0.0692(9) Uani 1 1 d . . . . .
O8 O 1.2172(3) 0.5509(4) 0.31677(14) 0.1246(16) Uani 1 1 d . . . . .
O9 O 1.1268(3) 0.6072(4) 0.27298(15) 0.1310(19) Uani 1 1 d . . . . .
N1 N 0.6305(2) 0.5583(3) 0.38124(10) 0.0614(10) Uani 1 1 d . . . . .
N2 N 0.6569(4) 0.8959(4) 0.47780(14) 0.0983(16) Uani 1 1 d . . . . .
N3 N 0.2902(2) 0.3709(3) 0.15485(9) 0.0570(9) Uani 1 1 d . . . . .
N4 N 0.4361(3) 0.1465(4) 0.04508(16) 0.0943(15) Uani 1 1 d . . . . .
N5 N 0.7821(2) 0.5940(2) 0.32502(10) 0.0569(9) Uani 1 1 d . . . . .
N6 N 1.1442(3) 0.5700(4) 0.30249(17) 0.0904(14) Uani 1 1 d . . . . .
C1 C 0.3365(3) 0.3597(3) 0.31088(12) 0.0667(13) Uani 1 1 d . . . . .
H1A H 0.287270 0.387116 0.318308 0.080 Uiso 1 1 calc R U . . .
H1B H 0.341224 0.296686 0.319931 0.080 Uiso 1 1 calc R U . . .
C2 C 0.4144(3) 0.4129(3) 0.32865(12) 0.0560(11) Uani 1 1 d . . . . .
C3 C 0.4562(3) 0.4745(3) 0.31017(13) 0.0653(13) Uani 1 1 d . . . . .
H3 H 0.436048 0.485719 0.285574 0.078 Uiso 1 1 calc R U . . .
C4 C 0.5270(3) 0.5195(3) 0.32748(13) 0.0636(13) Uani 1 1 d . . . . .
H4 H 0.555661 0.558264 0.314032 0.076 Uiso 1 1 calc R U . . .
C5 C 0.5568(3) 0.5092(3) 0.36373(12) 0.0548(11) Uani 1 1 d . . . . .
C6 C 0.5142(3) 0.4496(4) 0.38306(13) 0.0779(15) Uani 1 1 d . . . . .
H6 H 0.532715 0.441511 0.407968 0.094 Uiso 1 1 calc R U . . .
C7 C 0.4439(3) 0.4019(4) 0.36516(13) 0.0741(14) Uani 1 1 d . . . . .
H7 H 0.416028 0.361468 0.378327 0.089 Uiso 1 1 calc R U . . .
C8 C 0.6177(3) 0.6214(3) 0.40345(13) 0.0672(13) Uani 1 1 d . . . . .
H8 H 0.562520 0.626376 0.407476 0.081 Uiso 1 1 calc R U . . .
C9 C 0.6776(3) 0.6862(3) 0.42319(12) 0.0644(12) Uani 1 1 d . . . . .
C10 C 0.7668(3) 0.6816(4) 0.42496(13) 0.0692(13) Uani 1 1 d . . . . .
C11 C 0.8173(4) 0.7505(4) 0.44562(15) 0.0867(16) Uani 1 1 d . . . . .
H11 H 0.875766 0.748491 0.447529 0.104 Uiso 1 1 calc R U . . .
C12 C 0.7821(4) 0.8195(4) 0.46270(16) 0.0889(17) Uani 1 1 d . . . . .
H12 H 0.816189 0.863860 0.476174 0.107 Uiso 1 1 calc R U . . .
C13 C 0.6942(4) 0.8231(4) 0.45980(14) 0.0801(15) Uani 1 1 d . . . . .
C14 C 0.6432(3) 0.7575(4) 0.44092(14) 0.0753(14) Uani 1 1 d . . . . .
H14 H 0.585012 0.760283 0.439862 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3219(3) 0.3571(3) 0.26956(12) 0.0581(12) Uani 1 1 d . . . . .
C16 C 0.3851(3) 0.3262(3) 0.25163(12) 0.0642(12) Uani 1 1 d . . . . .
H16 H 0.434823 0.302121 0.265051 0.077 Uiso 1 1 calc R U . . .
C17 C 0.3748(3) 0.3307(3) 0.21402(12) 0.0636(12) Uani 1 1 d . . . . .
H17 H 0.418943 0.312665 0.202589 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3004(3) 0.3616(3) 0.19338(11) 0.0531(11) Uani 1 1 d . . . . .
C19 C 0.2349(3) 0.3878(3) 0.21086(12) 0.0572(11) Uani 1 1 d . . . . .
H19 H 0.183289 0.406917 0.197399 0.069 Uiso 1 1 calc R U . . .
C20 C 0.2475(3) 0.3853(3) 0.24861(12) 0.0593(12) Uani 1 1 d . . . . .
H20 H 0.203562 0.403532 0.260109 0.071 Uiso 1 1 calc R U . . .
C21 C 0.3187(3) 0.3049(3) 0.13787(12) 0.0612(12) Uani 1 1 d . . . . .
H21 H 0.339489 0.254164 0.151996 0.073 Uiso 1 1 calc R U . . .
C22 C 0.3229(3) 0.2988(3) 0.09982(13) 0.0629(12) Uani 1 1 d . . . . .
C23 C 0.2801(3) 0.3599(4) 0.07300(12) 0.0676(13) Uani 1 1 d . . . . .
C24 C 0.2954(4) 0.3483(4) 0.03667(14) 0.0884(17) Uani 1 1 d . . . . .
H24 H 0.270313 0.389301 0.018708 0.106 Uiso 1 1 calc R U . . .
C25 C 0.3446(4) 0.2803(4) 0.02751(14) 0.0871(17) Uani 1 1 d . . . . .
H25 H 0.352440 0.273554 0.003574 0.105 Uiso 1 1 calc R U . . .
C26 C 0.3838(3) 0.2199(4) 0.05485(14) 0.0728(14) Uani 1 1 d . . . . .
C27 C 0.3736(3) 0.2292(3) 0.08964(13) 0.0678(13) Uani 1 1 d . . . . .
H27 H 0.400854 0.188396 0.107200 0.081 Uiso 1 1 calc R U . . .
C28 C 0.500000 0.8025(5) 0.250000 0.076(2) Uani 1 2 d S T P . .
H28A H 0.520114 0.842155 0.232453 0.092 Uiso 0.5 1 calc R U P . .
H28B H 0.479886 0.842154 0.267548 0.092 Uiso 0.5 1 calc R U P . .
C29 C 0.5729(3) 0.7475(3) 0.26951(14) 0.0606(12) Uani 1 1 d . . . . .
C30 C 0.6113(3) 0.6810(3) 0.25123(14) 0.0694(13) Uani 1 1 d . . . . .
H30 H 0.590199 0.669498 0.226732 0.083 Uiso 1 1 calc R U . . .
C31 C 0.6809(3) 0.6314(3) 0.26907(13) 0.0657(13) Uani 1 1 d . . . . .
H31 H 0.706808 0.588234 0.256268 0.079 Uiso 1 1 calc R U . . .
C32 C 0.7117(3) 0.6459(3) 0.30555(12) 0.0539(11) Uani 1 1 d . . . . .
C33 C 0.6732(3) 0.7111(3) 0.32417(13) 0.0586(11) Uani 1 1 d . . . . .
H33 H 0.692908 0.720834 0.348907 0.070 Uiso 1 1 calc R U . . .
C34 C 0.6063(3) 0.7613(3) 0.30618(14) 0.0644(13) Uani 1 1 d . . . . .
H34 H 0.582252 0.806135 0.318931 0.077 Uiso 1 1 calc R U . . .
C35 C 0.8503(3) 0.5990(3) 0.31246(13) 0.0623(12) Uani 1 1 d . . . . .
H35 H 0.848464 0.634411 0.291521 0.075 Uiso 1 1 calc R U . . .
C36 C 0.9313(3) 0.5554(3) 0.32728(13) 0.0596(12) Uani 1 1 d . . . . .
C37 C 0.9461(3) 0.4952(3) 0.35758(13) 0.0592(12) Uani 1 1 d . . . . .
C38 C 1.0296(3) 0.4625(4) 0.36913(15) 0.0745(14) Uani 1 1 d . . . . .
H38 H 1.040796 0.422102 0.388824 0.089 Uiso 1 1 calc R U . . .
C39 C 1.0951(3) 0.4886(4) 0.35203(16) 0.0764(15) Uani 1 1 d . . . . .
H39 H 1.150152 0.468923 0.360791 0.092 Uiso 1 1 calc R U . . .
C40 C 1.0772(3) 0.5447(4) 0.32165(15) 0.0696(13) Uani 1 1 d . . . . .
C41 C 0.9975(3) 0.5773(3) 0.30951(13) 0.0679(13) Uani 1 1 d . . . . .
H41 H 0.987184 0.614960 0.288973 0.081 Uiso 1 1 calc R U . . .
O10 O 0.4080(4) 0.7646(5) 0.3909(2) 0.108(3) Uani 0.604(7) 1 d . U P A 1
H10 H 0.379279 0.811589 0.390374 0.162 Uiso 0.604(7) 1 calc R U P A 1
C42 C 0.3998(7) 0.7283(7) 0.3553(2) 0.096(3) Uani 0.604(7) 1 d . U P A 1
H42A H 0.450767 0.739960 0.346114 0.143 Uiso 0.604(7) 1 calc R U P A 1
H42B H 0.352915 0.757310 0.339756 0.143 Uiso 0.604(7) 1 calc R U P A 1
H42C H 0.390209 0.662894 0.355928 0.143 Uiso 0.604(7) 1 calc R U P A 1
O11 O 0.3852(11) 0.6396(11) 0.4409(4) 0.162(6) Uani 0.396(7) 1 d . U P A 2
H11A H 0.426867 0.609205 0.449812 0.243 Uiso 0.396(7) 1 calc R U P A 2
C43 C 0.3151(14) 0.5777(15) 0.4272(5) 0.137(7) Uani 0.396(7) 1 d . U P A 2
H43A H 0.308748 0.533726 0.445796 0.206 Uiso 0.396(7) 1 calc R U P A 2
H43B H 0.326427 0.545563 0.406126 0.206 Uiso 0.396(7) 1 calc R U P A 2
H43C H 0.263927 0.612859 0.420734 0.206 Uiso 0.396(7) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 K1 O5 129.68(15) . 3_455 ?
O4 K1 O6 99.47(12) . 7 ?
O5 K1 O6 128.25(17) 3_455 7 ?
O4 K1 O1 63.11(10) . 2_655 ?
O5 K1 O1 78.38(16) 3_455 2_655 ?
O6 K1 O1 149.13(12) 7 2_655 ?
O4 K1 O3 131.35(14) . 4_545 ?
O5 K1 O3 72.87(18) 3_455 4_545 ?
O6 K1 O3 61.26(14) 7 4_545 ?
O1 K1 O3 149.46(13) 2_655 4_545 ?
O4 K1 O7 61.41(10) . 2_655 ?
O5 K1 O7 72.31(14) 3_455 2_655 ?
O6 K1 O7 135.39(13) 7 2_655 ?
O1 K1 O7 61.05(9) 2_655 2_655 ?
O3 K1 O7 99.76(12) 4_545 2_655 ?
O4 K1 O2 78.47(13) . 8_465 ?
O5 K1 O2 124.21(17) 3_455 8_465 ?
O6 K1 O2 74.81(16) 7 8_465 ?
O1 K1 O2 76.67(14) 2_655 8_465 ?
O3 K1 O2 128.68(15) 4_545 8_465 ?
O7 K1 O2 130.94(13) 2_655 8_465 ?
O4 K1 O3 119.56(14) . 8_465 ?
O5 K1 O3 92.69(16) 3_455 8_465 ?
O6 K1 O3 72.09(14) 7 8_465 ?
O1 K1 O3 93.77(13) 2_655 8_465 ?
O3 K1 O3 97.60(12) 4_545 8_465 ?
O7 K1 O3 152.38(13) 2_655 8_465 ?
O2 K1 O3 41.16(13) 8_465 8_465 ?
O4 K1 O6 158.77(13) . 3_455 ?
O5 K1 O6 40.50(13) 3_455 3_455 ?
O6 K1 O6 97.74(11) 7 3_455 ?
O1 K1 O6 95.89(12) 2_655 3_455 ?
O3 K1 O6 68.49(13) 4_545 3_455 ?
O7 K1 O6 112.75(11) 2_655 3_455 ?
O2 K1 O6 94.24(13) 8_465 3_455 ?
O3 K1 O6 55.08(13) 8_465 3_455 ?
O4 K1 N4 145.23(13) . 3_455 ?
O5 K1 N4 19.48(13) 3_455 3_455 ?
O6 K1 N4 115.29(14) 7 3_455 ?
O1 K1 N4 85.27(12) 2_655 3_455 ?
O3 K1 N4 70.96(14) 4_545 3_455 ?
O7 K1 N4 91.62(12) 2_655 3_455 ?
O2 K1 N4 109.44(14) 8_465 3_455 ?
O3 K1 N4 73.97(14) 8_465 3_455 ?
O6 K1 N4 21.13(10) 3_455 3_455 ?
O4 K1 N2 98.80(14) . 8_465 ?
O5 K1 N2 106.48(17) 3_455 8_465 ?
O6 K1 N2 76.18(14) 7 8_465 ?
O1 K1 N2 81.43(12) 2_655 8_465 ?
O3 K1 N2 116.30(15) 4_545 8_465 ?
O7 K1 N2 142.17(13) 2_655 8_465 ?
O2 K1 N2 20.95(12) 8_465 8_465 ?
O3 K1 N2 20.90(11) 8_465 8_465 ?
O6 K1 N2 73.40(14) 3_455 8_465 ?
N4 K1 N2 89.76(15) 3_455 8_465 ?
O4 K1 Mn1 36.05(7) . 2_655 ?
O5 K1 Mn1 94.09(13) 3_455 2_655 ?
O6 K1 Mn1 135.20(10) 7 2_655 ?
O1 K1 Mn1 36.65(6) 2_655 2_655 ?
O3 K1 Mn1 135.24(10) 4_545 2_655 ?
O7 K1 Mn1 36.56(7) 2_655 2_655 ?
O2 K1 Mn1 94.43(11) 8_465 2_655 ?
O3 K1 Mn1 126.19(11) 8_465 2_655 ?
O6 K1 Mn1 126.70(9) 3_455 2_655 ?
N4 K1 Mn1 109.33(11) 3_455 2_655 ?
N2 K1 Mn1 108.45(11) 8_465 2_655 ?
O4 Mn1 O7 85.21(14) 2_655 . ?
O4 Mn1 O1 86.95(14) 2_655 . ?
O7 Mn1 O1 89.04(13) . . ?
O4 Mn1 N5 167.95(14) 2_655 . ?
O7 Mn1 N5 82.88(13) . . ?
O1 Mn1 N5 91.03(13) . . ?
O4 Mn1 N1 89.87(14) 2_655 . ?
O7 Mn1 N1 170.62(13) . . ?
O1 Mn1 N1 82.72(13) . . ?
N5 Mn1 N1 101.67(13) . . ?
O4 Mn1 N3 80.85(13) 2_655 2_655 ?
O7 Mn1 N3 92.66(13) . 2_655 ?
O1 Mn1 N3 167.49(13) . 2_655 ?
N5 Mn1 N3 101.47(13) . 2_655 ?
N1 Mn1 N3 94.44(13) . 2_655 ?
O4 Mn1 K1 47.32(9) 2_655 2_655 ?
O7 Mn1 K1 55.88(9) . 2_655 ?
O1 Mn1 K1 54.92(10) . 2_655 ?
N5 Mn1 K1 122.80(9) . 2_655 ?
N1 Mn1 K1 115.18(10) . 2_655 ?
N3 Mn1 K1 116.61(10) 2_655 2_655 ?
C10 O1 Mn1 134.7(3) . . ?
C10 O1 K1 119.6(3) . 2_655 ?
Mn1 O1 K1 88.43(12) . 2_655 ?
N2 O2 K1 98.9(4) . 8_566 ?
N2 O3 K1 154.5(4) . 4 ?
N2 O3 K1 94.1(4) . 8_566 ?
K1 O3 K1 82.40(12) 4 8_566 ?
C23 O4 Mn1 130.5(3) . 2_655 ?
C23 O4 K1 132.7(3) . . ?
Mn1 O4 K1 96.63(12) 2_655 . ?
N4 O5 K1 112.1(4) . 3_545 ?
N4 O6 K1 145.2(4) . 7 ?
N4 O6 K1 84.9(3) . 3_545 ?
K1 O6 K1 82.26(11) 7 3_545 ?
C37 O7 Mn1 134.4(3) . . ?
C37 O7 K1 120.4(3) . 2_655 ?
Mn1 O7 K1 87.56(11) . 2_655 ?
C8 N1 C5 115.6(4) . . ?
C8 N1 Mn1 125.0(3) . . ?
C5 N1 Mn1 118.9(3) . . ?
O3 N2 O2 121.8(5) . . ?
O3 N2 C13 119.2(6) . . ?
O2 N2 C13 119.0(6) . . ?
O3 N2 K1 65.0(3) . 8_566 ?
O2 N2 K1 60.1(3) . 8_566 ?
C13 N2 K1 159.4(4) . 8_566 ?
C21 N3 C18 116.5(4) . . ?
C21 N3 Mn1 122.7(3) . 2_655 ?
C18 N3 Mn1 120.4(3) . 2_655 ?
O5 N4 O6 121.9(5) . . ?
O5 N4 C26 118.3(5) . . ?
O6 N4 C26 119.8(5) . . ?
O5 N4 K1 48.4(3) . 3_545 ?
O6 N4 K1 74.0(3) . 3_545 ?
C26 N4 K1 164.5(4) . 3_545 ?
C35 N5 C32 115.8(4) . . ?
C35 N5 Mn1 126.3(3) . . ?
C32 N5 Mn1 117.8(3) . . ?
O9 N6 O8 122.4(5) . . ?
O9 N6 C40 119.6(5) . . ?
O8 N6 C40 117.9(6) . . ?
C2 C1 C15 114.7(4) . . ?
C2 C1 H1A 108.6 . . ?
C15 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
C15 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C7 C2 C3 117.6(4) . . ?
C7 C2 C1 118.9(4) . . ?
C3 C2 C1 123.4(4) . . ?
C4 C3 C2 120.9(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 118.0(4) . . ?
C4 C5 N1 120.8(4) . . ?
C6 C5 N1 121.3(4) . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C2 C7 C6 121.6(4) . . ?
C2 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
N1 C8 C9 128.6(4) . . ?
N1 C8 H8 115.7 . . ?
C9 C8 H8 115.7 . . ?
C14 C9 C10 119.8(4) . . ?
C14 C9 C8 115.9(4) . . ?
C10 C9 C8 124.3(4) . . ?
O1 C10 C11 118.9(5) . . ?
O1 C10 C9 123.5(4) . . ?
C11 C10 C9 117.5(5) . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 119.5(5) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 121.2(5) . . ?
C14 C13 N2 119.2(6) . . ?
C12 C13 N2 119.6(5) . . ?
C13 C14 C9 120.5(5) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C20 C15 C16 117.5(4) . . ?
C20 C15 C1 122.0(4) . . ?
C16 C15 C1 120.5(4) . . ?
C17 C16 C15 120.8(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C17 C18 C19 118.9(4) . . ?
C17 C18 N3 121.6(4) . . ?
C19 C18 N3 119.5(4) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C15 C20 C19 122.6(4) . . ?
C15 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
N3 C21 C22 128.5(4) . . ?
N3 C21 H21 115.7 . . ?
C22 C21 H21 115.7 . . ?
C27 C22 C23 119.5(4) . . ?
C27 C22 C21 116.8(4) . . ?
C23 C22 C21 123.7(4) . . ?
O4 C23 C22 122.8(4) . . ?
O4 C23 C24 120.4(4) . . ?
C22 C23 C24 116.8(5) . . ?
C25 C24 C23 122.6(5) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 118.5(5) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 N4 119.9(5) . . ?
C25 C26 N4 118.7(5) . . ?
C26 C27 C22 121.2(5) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C29 C28 C29 115.5(6) . 2_655 ?
C29 C28 H28A 108.4 . . ?
C29 C28 H28A 108.4 2_655 . ?
C29 C28 H28B 108.4 . . ?
C29 C28 H28B 108.4 2_655 . ?
H28A C28 H28B 107.5 . . ?
C30 C29 C34 117.2(4) . . ?
C30 C29 C28 120.7(4) . . ?
C34 C29 C28 122.1(4) . . ?
C29 C30 C31 120.9(5) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 120.3(4) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 119.2(4) . . ?
C31 C32 N5 121.7(4) . . ?
C33 C32 N5 119.0(4) . . ?
C34 C33 C32 120.0(5) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C29 122.3(4) . . ?
C33 C34 H34 118.9 . . ?
C29 C34 H34 118.9 . . ?
N5 C35 C36 127.2(4) . . ?
N5 C35 H35 116.4 . . ?
C36 C35 H35 116.4 . . ?
C41 C36 C37 119.5(4) . . ?
C41 C36 C35 115.3(4) . . ?
C37 C36 C35 125.2(4) . . ?
O7 C37 C36 123.6(4) . . ?
O7 C37 C38 118.9(5) . . ?
C36 C37 C38 117.4(4) . . ?
C39 C38 C37 122.0(5) . . ?
C39 C38 H38 119.0 . . ?
C37 C38 H38 119.0 . . ?
C40 C39 C38 118.6(5) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
C41 C40 C39 121.2(5) . . ?
C41 C40 N6 119.3(5) . . ?
C39 C40 N6 119.5(5) . . ?
C40 C41 C36 121.2(5) . . ?
C40 C41 H41 119.4 . . ?
C36 C41 H41 119.4 . . ?
C42 O10 H10 109.5 . . ?
O10 C42 H42A 109.5 . . ?
O10 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O10 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 O11 H11A 109.5 . . ?
O11 C43 H43A 109.5 . . ?
O11 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
O11 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O4 2.631(3) . ?
K1 O5 2.692(4) 3_455 ?
K1 O6 2.792(5) 7 ?
K1 O1 2.910(4) 2_655 ?
K1 O3 2.931(6) 4_545 ?
K1 O7 2.945(3) 2_655 ?
K1 O2 2.983(5) 8_465 ?
K1 O3 3.088(5) 8_465 ?
K1 O6 3.218(5) 3_455 ?
K1 N4 3.334(5) 3_455 ?
K1 N2 3.398(5) 8_465 ?
K1 Mn1 3.5544(14) 2_655 ?
Mn1 O4 2.106(3) 2_655 ?
Mn1 O7 2.119(3) . ?
Mn1 O1 2.123(3) . ?
Mn1 N5 2.274(4) . ?
Mn1 N1 2.285(4) . ?
Mn1 N3 2.321(4) 2_655 ?
O1 C10 1.279(6) . ?
O2 N2 1.230(6) . ?
O3 N2 1.215(6) . ?
O4 C23 1.262(5) . ?
O5 N4 1.200(6) . ?
O6 N4 1.207(6) . ?
O7 C37 1.281(5) . ?
O8 N6 1.228(6) . ?
O9 N6 1.211(6) . ?
N1 C8 1.275(5) . ?
N1 C5 1.432(5) . ?
N2 C13 1.440(7) . ?
N3 C21 1.277(5) . ?
N3 C18 1.423(5) . ?
N4 C26 1.443(7) . ?
N5 C35 1.272(5) . ?
N5 C32 1.440(5) . ?
N6 C40 1.446(6) . ?
C1 C2 1.516(6) . ?
C1 C15 1.517(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.367(6) . ?
C2 C3 1.377(6) . ?
C3 C4 1.365(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(6) . ?
C6 C7 1.387(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.445(6) . ?
C8 H8 0.9300 . ?
C9 C14 1.394(6) . ?
C9 C10 1.424(7) . ?
C10 C11 1.421(7) . ?
C11 C12 1.363(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.397(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.363(7) . ?
C14 H14 0.9300 . ?
C15 C20 1.365(6) . ?
C15 C16 1.390(6) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(6) . ?
C19 C20 1.387(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.437(6) . ?
C21 H21 0.9300 . ?
C22 C27 1.392(6) . ?
C22 C23 1.416(6) . ?
C23 C24 1.432(7) . ?
C24 C25 1.345(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.345(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.491(6) . ?
C28 C29 1.491(6) 2_655 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.388(6) . ?
C29 C34 1.389(6) . ?
C30 C31 1.393(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(6) . ?
C33 C34 1.368(6) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.461(6) . ?
C35 H35 0.9300 . ?
C36 C41 1.390(6) . ?
C36 C37 1.413(6) . ?
C37 C38 1.415(7) . ?
C38 C39 1.381(7) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(7) . ?
C39 H39 0.9300 . ?
C40 C41 1.362(7) . ?
C41 H41 0.9300 . ?
O10 C42 1.410(10) . ?
O10 H10 0.8200 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
O11 C43 1.46(2) . ?
O11 H11A 0.8200 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C24 H24 O2 0.93 2.61 3.462(7) 152.8 8_465 yes
C35 H35 O9 0.93 2.54 3.278(7) 136.4 2_755 yes
O10^a H10^a O7 0.82 2.37 3.027(7) 138.2 3_455 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
K1 O3 N2 O2 59.9(12) 4 . . . ?
K1 O3 N2 O2 -21.0(7) 8_566 . . . ?
K1 O3 N2 C13 -121.9(8) 4 . . . ?
K1 O3 N2 C13 157.3(5) 8_566 . . . ?
K1 O3 N2 K1 80.8(8) 4 . . 8_566 ?
K1 O2 N2 O3 22.0(7) 8_566 . . . ?
K1 O2 N2 C13 -156.3(4) 8_566 . . . ?
K1 O5 N4 O6 9.2(8) 3_545 . . . ?
K1 O5 N4 C26 -170.2(4) 3_545 . . . ?
K1 O6 N4 O5 61.3(10) 7 . . . ?
K1 O6 N4 O5 -7.2(7) 3_545 . . . ?
K1 O6 N4 C26 -119.2(6) 7 . . . ?
K1 O6 N4 C26 172.2(5) 3_545 . . . ?
K1 O6 N4 K1 68.5(6) 7 . . 3_545 ?
C15 C1 C2 C7 -165.2(5) . . . . ?
C15 C1 C2 C3 16.9(7) . . . . ?
C7 C2 C3 C4 3.1(7) . . . . ?
C1 C2 C3 C4 -179.0(5) . . . . ?
C2 C3 C4 C5 -3.3(8) . . . . ?
C3 C4 C5 C6 1.4(7) . . . . ?
C3 C4 C5 N1 -179.1(4) . . . . ?
C8 N1 C5 C4 111.1(5) . . . . ?
Mn1 N1 C5 C4 -76.5(5) . . . . ?
C8 N1 C5 C6 -69.4(6) . . . . ?
Mn1 N1 C5 C6 103.0(4) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
N1 C5 C6 C7 -178.9(5) . . . . ?
C3 C2 C7 C6 -1.1(8) . . . . ?
C1 C2 C7 C6 -179.2(5) . . . . ?
C5 C6 C7 C2 -0.7(8) . . . . ?
C5 N1 C8 C9 -175.5(5) . . . . ?
Mn1 N1 C8 C9 12.7(7) . . . . ?
N1 C8 C9 C14 169.7(5) . . . . ?
N1 C8 C9 C10 -9.5(8) . . . . ?
Mn1 O1 C10 C11 -173.9(4) . . . . ?
K1 O1 C10 C11 64.8(6) 2_655 . . . ?
Mn1 O1 C10 C9 7.8(8) . . . . ?
K1 O1 C10 C9 -113.5(5) 2_655 . . . ?
C14 C9 C10 O1 179.2(5) . . . . ?
C8 C9 C10 O1 -1.6(8) . . . . ?
C14 C9 C10 C11 0.9(7) . . . . ?
C8 C9 C10 C11 -179.8(5) . . . . ?
O1 C10 C11 C12 -179.3(5) . . . . ?
C9 C10 C11 C12 -1.0(8) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 C14 1.6(9) . . . . ?
C11 C12 C13 N2 -180.0(6) . . . . ?
O3 N2 C13 C14 -2.7(9) . . . . ?
O2 N2 C13 C14 175.6(6) . . . . ?
K1 N2 C13 C14 93.9(13) 8_566 . . . ?
O3 N2 C13 C12 178.9(6) . . . . ?
O2 N2 C13 C12 -2.8(9) . . . . ?
K1 N2 C13 C12 -84.6(13) 8_566 . . . ?
C12 C13 C14 C9 -1.7(9) . . . . ?
N2 C13 C14 C9 179.9(5) . . . . ?
C10 C9 C14 C13 0.3(8) . . . . ?
C8 C9 C14 C13 -178.9(5) . . . . ?
C2 C1 C15 C20 -125.2(5) . . . . ?
C2 C1 C15 C16 54.3(6) . . . . ?
C20 C15 C16 C17 4.9(7) . . . . ?
C1 C15 C16 C17 -174.7(4) . . . . ?
C15 C16 C17 C18 -3.3(7) . . . . ?
C16 C17 C18 C19 -0.3(7) . . . . ?
C16 C17 C18 N3 176.9(4) . . . . ?
C21 N3 C18 C17 43.5(6) . . . . ?
Mn1 N3 C18 C17 -129.3(4) 2_655 . . . ?
C21 N3 C18 C19 -139.3(4) . . . . ?
Mn1 N3 C18 C19 48.0(5) 2_655 . . . ?
C17 C18 C19 C20 2.2(6) . . . . ?
N3 C18 C19 C20 -175.1(4) . . . . ?
C16 C15 C20 C19 -3.0(7) . . . . ?
C1 C15 C20 C19 176.6(4) . . . . ?
C18 C19 C20 C15 -0.6(7) . . . . ?
C18 N3 C21 C22 -174.9(4) . . . . ?
Mn1 N3 C21 C22 -2.4(7) 2_655 . . . ?
N3 C21 C22 C27 166.1(5) . . . . ?
N3 C21 C22 C23 -12.7(8) . . . . ?
Mn1 O4 C23 C22 35.6(7) 2_655 . . . ?
K1 O4 C23 C22 -140.3(4) . . . . ?
Mn1 O4 C23 C24 -143.1(4) 2_655 . . . ?
K1 O4 C23 C24 40.9(7) . . . . ?
C27 C22 C23 O4 178.3(5) . . . . ?
C21 C22 C23 O4 -2.9(8) . . . . ?
C27 C22 C23 C24 -2.8(7) . . . . ?
C21 C22 C23 C24 175.9(5) . . . . ?
O4 C23 C24 C25 -178.1(6) . . . . ?
C22 C23 C24 C25 3.0(9) . . . . ?
C23 C24 C25 C26 -1.4(9) . . . . ?
C24 C25 C26 C27 -0.5(9) . . . . ?
C24 C25 C26 N4 179.5(6) . . . . ?
O5 N4 C26 C27 -4.4(9) . . . . ?
O6 N4 C26 C27 176.2(5) . . . . ?
K1 N4 C26 C27 -32.8(17) 3_545 . . . ?
O5 N4 C26 C25 175.6(6) . . . . ?
O6 N4 C26 C25 -3.8(8) . . . . ?
K1 N4 C26 C25 147.2(12) 3_545 . . . ?
C25 C26 C27 C22 0.6(8) . . . . ?
N4 C26 C27 C22 -179.4(5) . . . . ?
C23 C22 C27 C26 1.1(8) . . . . ?
C21 C22 C27 C26 -177.7(5) . . . . ?
C29 C28 C29 C30 54.7(4) 2_655 . . . ?
C29 C28 C29 C34 -126.6(5) 2_655 . . . ?
C34 C29 C30 C31 -0.7(7) . . . . ?
C28 C29 C30 C31 178.1(4) . . . . ?
C29 C30 C31 C32 1.6(7) . . . . ?
C30 C31 C32 C33 -0.8(7) . . . . ?
C30 C31 C32 N5 178.3(4) . . . . ?
C35 N5 C32 C31 57.8(6) . . . . ?
Mn1 N5 C32 C31 -120.1(4) . . . . ?
C35 N5 C32 C33 -123.1(4) . . . . ?
Mn1 N5 C32 C33 58.9(4) . . . . ?
C31 C32 C33 C34 -1.0(6) . . . . ?
N5 C32 C33 C34 179.9(4) . . . . ?
C32 C33 C34 C29 1.9(7) . . . . ?
C30 C29 C34 C33 -1.1(7) . . . . ?
C28 C29 C34 C33 -179.9(4) . . . . ?
C32 N5 C35 C36 178.4(4) . . . . ?
Mn1 N5 C35 C36 -3.8(7) . . . . ?
N5 C35 C36 C41 -175.9(4) . . . . ?
N5 C35 C36 C37 3.6(8) . . . . ?
Mn1 O7 C37 C36 -8.1(7) . . . . ?
K1 O7 C37 C36 -128.5(4) 2_655 . . . ?
Mn1 O7 C37 C38 171.7(3) . . . . ?
K1 O7 C37 C38 51.3(5) 2_655 . . . ?
C41 C36 C37 O7 -178.1(4) . . . . ?
C35 C36 C37 O7 2.4(7) . . . . ?
C41 C36 C37 C38 2.2(6) . . . . ?
C35 C36 C37 C38 -177.3(4) . . . . ?
O7 C37 C38 C39 -179.0(4) . . . . ?
C36 C37 C38 C39 0.8(7) . . . . ?
C37 C38 C39 C40 -3.3(8) . . . . ?
C38 C39 C40 C41 2.9(8) . . . . ?
C38 C39 C40 N6 -177.6(5) . . . . ?
O9 N6 C40 C41 -11.5(8) . . . . ?
O8 N6 C40 C41 169.8(5) . . . . ?
O9 N6 C40 C39 169.0(6) . . . . ?
O8 N6 C40 C39 -9.7(8) . . . . ?
C39 C40 C41 C36 0.0(8) . . . . ?
N6 C40 C41 C36 -179.5(4) . . . . ?
C37 C36 C41 C40 -2.6(7) . . . . ?
C35 C36 C41 C40 176.9(4) . . . . ?
